PC-Compounds ::= { { id { id cid 50878551 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42 }, element { o, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 4, 5, 5, 6, 6, 7, 7, 8, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 20 }, aid2 { 14, 20, 6, 10, 11, 8, 9, 26, 5, 6, 21, 22, 7, 9, 23, 24, 8, 12, 13, 25, 16, 27, 28, 17, 29, 30, 14, 31, 15, 32, 15, 33, 18, 34, 19, 35, 36, 37, 38, 39, 40, 41, 42 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single } }, coords { { type { threed, computed, units-angstroms }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42 }, conformers { { x { { -34801, 10, -4 }, { 28278, 10, -4 }, { -24121, 10, -4 }, { 6562, 10, -4 }, { -6938, 10, -4 }, { 14869, 10, -4 }, { -18082, 10, -4 }, { -2873, 10, -3 }, { -10962, 10, -4 }, { 28002, 10, -4 }, { 37408, 10, -4 }, { -20138, 10, -4 }, { -41383, 10, -4 }, { -32741, 10, -4 }, { -43186, 10, -4 }, { 39811, 10, -4 }, { 41674, 10, -4 }, { 48918, 10, -4 }, { 39277, 10, -4 }, { -23718, 10, -4 }, { 11929, 10, -4 }, { 5538, 10, -4 }, { 9642, 10, -4 }, { 15302, 10, -4 }, { -5662, 10, -4 }, { -29657, 10, -4 }, { 27172, 10, -4 }, { 19216, 10, -4 }, { 3303, 10, -3 }, { 46687, 10, -4 }, { -1168, 10, -3 }, { -49519, 10, -4 }, { -52921, 10, -4 }, { 40942, 10, -4 }, { 47094, 10, -4 }, { 57241, 10, -4 }, { 48254, 10, -4 }, { 42657, 10, -4 }, { 33934, 10, -4 }, { -27126, 10, -4 }, { -15481, 10, -4 }, { -20514, 10, -4 } }, y { { -2576, 10, -3 }, { -336, 10, -4 }, { 25877, 10, -4 }, { 6627, 10, -4 }, { 1195, 10, -3 }, { 4646, 10, -4 }, { 4626, 10, -4 }, { 13597, 10, -4 }, { 24981, 10, -4 }, { -14775, 10, -4 }, { 283, 10, -3 }, { -8814, 10, -4 }, { 9783, 10, -4 }, { -12774, 10, -4 }, { -3601, 10, -4 }, { -19267, 10, -4 }, { 17184, 10, -4 }, { -28051, 10, -4 }, { 25929, 10, -4 }, { -3465, 10, -3 }, { 13471, 10, -4 }, { -2785, 10, -4 }, { -1929, 10, -4 }, { 14456, 10, -4 }, { 33706, 10, -4 }, { 34327, 10, -4 }, { -20335, 10, -4 }, { -17668, 10, -4 }, { 124, 10, -4 }, { -2966, 10, -4 }, { -15513, 10, -4 }, { 16917, 10, -4 }, { -6832, 10, -4 }, { -15139, 10, -4 }, { 20611, 10, -4 }, { -30923, 10, -4 }, { -32487, 10, -4 }, { 36199, 10, -4 }, { 23034, 10, -4 }, { -44526, 10, -4 }, { -31768, 10, -4 }, { -3569, 10, -3 } }, z { { 8299, 10, -4 }, { -1366, 10, -4 }, { -6713, 10, -4 }, { -1132, 10, -3 }, { -8575, 10, -4 }, { 1504, 10, -4 }, { -361, 10, -3 }, { -2532, 10, -4 }, { -10387, 10, -4 }, { -3745, 10, -4 }, { 9627, 10, -4 }, { 84, 10, -4 }, { 2074, 10, -4 }, { 4708, 10, -4 }, { 568, 10, -3 }, { -11789, 10, -4 }, { 9294, 10, -4 }, { -744, 10, -3 }, { 19133, 10, -4 }, { 7073, 10, -4 }, { -18029, 10, -4 }, { -16842, 10, -4 }, { 8588, 10, -4 }, { 6414, 10, -4 }, { -13946, 10, -4 }, { -7021, 10, -4 }, { 5694, 10, -4 }, { -9629, 10, -4 }, { 19332, 10, -4 }, { 8795, 10, -4 }, { -879, 10, -4 }, { 2834, 10, -4 }, { 9293, 10, -4 }, { -21785, 10, -4 }, { 513, 10, -4 }, { -13772, 10, -4 }, { 2431, 10, -4 }, { 18298, 10, -4 }, { 28114, 10, -4 }, { 10352, 10, -4 }, { 13693, 10, -4 }, { -335, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "0308585700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 433377, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 40687, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10319926 262 18263622045008956616", "10366900 7 18200860889717529648", "10369192 42 18198619038103617524", "11045977 3 18341612564549991100", "11370993 144 18201726123906421377", "11405975 8 18271244919947135032", "11552529 35 17774160252741887543", "12553582 1 17749113287740293739", "12633257 1 18057900051416919731", "12892183 10 18058738029864741441", "13402501 40 18196663899316167830", "13533116 47 18273215283438873489", "13544592 145 18338800000741812022", "13583140 156 18131064969860353764", "13757389 114 17044586103291744980", "13911882 115 18339930423861309570", "14081887 123 18335127734963325544", "14289901 80 17846205687663837136", "14866123 147 16038875375396295390", "17349148 13 16009018493494052592", "17804303 29 18337679598429979853", "17913733 40 17774711083004046722", "1813 80 17095526222833383797", "18785283 64 18341604954759609544", "20681651 13 16844997030698280479", "20693207 138 18339648845609951884", "21065198 57 18342175535978268144", "21065199 12 18341891913428316864", "21650355 55 18262231227024063325", "22122407 14 16701750435771161089", "221490 88 18341614785633625926", "22943178 12 18411692158850238148", "23557571 272 18261392295008547336", "23559900 14 18408325458493554356", "2838139 119 15840141075606671673", "49207404 50 18271235123401292696", "5104073 3 18413109437506104169", "6049 1 18339075991552064836", "621550 34 18198337545366015944", "6442390 28 18054507187047843840", "6823239 73 18410858742253393802", "9709674 26 18411133640986366830" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 39576, 10, -2 }, { 1025, 10, -2 }, { 368, 10, -2 }, { 127, 10, -2 }, { 545, 10, -2 }, { 168, 10, -2 }, { -18, 10, -2 }, { 284, 10, -2 }, { -216, 10, -2 }, { 88, 10, -2 }, { -43, 10, -2 }, { 1, 10, 0 }, { -44, 10, -2 }, { 36, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 8215, 10, -1 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 2282, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 77, 56, 50, 99, 81, 85, 68, 84, 36, 73, 44, 22, 119, 86, 57, 82, 4, 34, 93, 25, 37, 116, 59, 112, 107, 97, 38, 55, 10, 135, 76, 9, 98, 53, 113, 60, 16, 46, 125, 19, 71, 63, 26, 12, 20, 91, 30, 61, 23, 7, 117, 96, 88, 87, 49, 130, 104, 14, 41, 24, 6, 47, 105, 33, 35, 120, 58, 8, 94, 114, 95, 29, 111, 121, 110, 3, 15, 108, 11, 79, 131, 64, 92, 118, 62, 126, 51, 43, 69, 65, 89, 45, 74, 102, 13, 127, 122, 21, 133, 109, 72, 48, 67, 90, 100, 54, 18, 42, 80, 75, 115, 134, 124, 39, 78, 17, 52, 101, 83, 106, 2, 27, 5, 123, 70, 28, 103, 40, 31, 66, 32, 132, 129, 128 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "30", "1 -0.36", "10 0.41", "11 0.41", "12 -0.15", "13 -0.15", "14 0.08", "15 -0.15", "16 -0.29", "17 -0.29", "18 -0.3", "19 -0.3", "2 -0.81", "20 0.28", "25 0.15", "26 0.27", "3 0.03", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 0.18", "5 -0.18", "6 0.27", "8 -0.15", "9 -0.3" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 8, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "8", "1 1 acceptor", "1 18 hydrophobe", "1 19 hydrophobe", "1 2 cation", "1 3 cation", "1 3 donor", "5 3 5 7 8 9 rings", "6 7 8 12 13 14 15 rings" } } }, count { heavy-atom 20, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }